ChemSpider 2D Image | N-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-(2-naphthyl)-L-alanyl-L-alaninamide | C24H32N4O5

N-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-(2-naphthyl)-L-alanyl-L-alaninamide

  • Molecular FormulaC24H32N4O5
  • Average mass456.535 Da
  • Monoisotopic mass456.237274 Da
  • ChemSpider ID8131314
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-Alaninamide, N-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-(2-naphthalenyl)-L-alanyl- [ACD/Index Name]
N-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-(2-naphthyl)-L-alanyl-L-alaninamid [German] [ACD/IUPAC Name]
N-{(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-(2-naphthyl)-L-alanyl-L-alaninamide [ACD/IUPAC Name]
N-{(2R)-2-[2-(Hydroxyamino)-2-oxoéthyl]-4-méthylpentanoyl}-3-(2-naphtyl)-L-alanyl-L-alaninamide [French] [ACD/IUPAC Name]
N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-3-Naphthalen-2-Yl-L-Alanyl-L-Alaninamide
[163958-73-4]
163958-73-4 [RN]
NHX
Not available
TAPI 0
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ADAM-17 (TACE) and MMP inhibitor Tocris Bioscience 5523
      ADAM-17 (TACE) and MMP inhibitor; attenuates TNF-alpha processing. Acts in concert with GM6001 (Cat. No. 2983) to inhibit Chlamydia trachomatis growth. Tocris Bioscience 5523
      ADAMs Tocris Bioscience 5523
      Enzymes Tocris Bioscience 5523
      Proteases Tocris Bioscience 5523

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.47
ACD/KOC (pH 5.5): 101.71
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.40
ACD/KOC (pH 7.4): 99.94
Polar Surface Area: 151 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 372.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  832.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-025  (Modified Grain method)
    Subcooled liquid VP: 4.24E-021 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  159.1
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99142 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.126E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -24.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2153
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9528  (months      )
   Biowin4 (Primary Survey Model) :   3.7368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3670
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5075
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.65E-019 Pa (4.24E-021 mm Hg)
  Log Koa (Koawin est  ): 25.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E+012 
       Octanol/air (Koa) model:  5.4E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5616 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.114E+007
      Log Koc:  7.047 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.139 (BCF = 1.376)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.131E+022  hours   (3.805E+021 days)
    Half-Life from Model Lake : 9.962E+023  hours   (4.151E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.48e-005       2.41         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr




                    

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